(4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol

C37H62O3SSi2 — CID 20636298

IUPAC(4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol
SMILESCC/C(=C/C=C/C(O)(CC)CC)c1cc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cs1
InChIInChI=1S/C37H62O3SSi2/c1-14-31(18-17-23-37(38,15-2)16-3)34-25-30(28-41-34)20-19-29-21-22-32(26-39-42(10,11)35(4,5)6)33(24-29)27-40-43(12,13)36(7,8)9/h17-18,21-25,28,38H,14-16,19-20,26-27H2,1-13H3/b23-17+,31-18-
InChIKeyTZVKPHRQDOPFJV-SQKHENCHSA-N
MW643.14 g/mol
LogP11.48
Rot. Bonds15

About (4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol

(4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol (PubChem CID 20636298) has the molecular formula C37H62O3SSi2 and a molecular weight of 643.14 g/mol. Its IUPAC name is (4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol.

Molecular Properties

Compound Name(4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol
PubChem CID20636298
Molecular FormulaC37H62O3SSi2
Molecular Weight643.14 g/mol
Exact Mass642.40
IUPAC Name(4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol
SMILESCC/C(=C/C=C/C(O)(CC)CC)c1cc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cs1
InChIInChI=1S/C37H62O3SSi2/c1-14-31(18-17-23-37(38,15-2)16-3)34-25-30(28-41-34)20-19-29-21-22-32(26-39-42(10,11)35(4,5)6)33(24-29)27-40-43(12,13)36(7,8)9/h17-18,21-25,28,38H,14-16,19-20,26-27H2,1-13H3/b23-17+,31-18-
InChIKeyTZVKPHRQDOPFJV-SQKHENCHSA-N
XLogP11.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.14
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol?
The IUPAC name of (4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol (CID 20636298) is (4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol.
What is the SMILES notation for (4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol?
The canonical SMILES for (4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol is CC/C(=C/C=C/C(O)(CC)CC)c1cc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cs1.
What is the InChIKey of (4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol?
The InChIKey is TZVKPHRQDOPFJV-SQKHENCHSA-N. The full InChI is InChI=1S/C37H62O3SSi2/c1-14-31(18-17-23-37(38,15-2)16-3)34-25-30(28-41-34)20-19-29-21-22-32(26-39-42(10,11)35(4,5)6)33(24-29)27-40-43(12,13)36(7,8)9/h17-18,21-25,28,38H,14-16,19-20,26-27H2,1-13H3/b23-17+,31-18-.
What are the key properties of (4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol?
(4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol has a molecular weight of 643.14 g/mol, XLogP of 11.48, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-7-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]-3-ethylnona-4,6-dien-3-ol is sourced from PubChem (CID 20636298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).